| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
Source type _diffrn_source.source | SYNCHROTRON |
Source details _diffrn_source.type | LNLS BEAMLINE W01B-MX2 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | LNLS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | W01B-MX2 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2010-09-22 |
Detector _diffrn_detector.type | MARMOSAIC 225 mm CCD |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.45860 |
| Software | |
Data collection #1 _software.classification | Blu-Ice |
Data collection #2 _software.classification | MAR345 |
Data reduction _software.classification | MOSFLM (Andrew G.W. Leslie; andrew@mrc-lmb.cam.ac.uk) |
Data scaling _software.classification | SCALA (3.3.15; 2009/03/31; Phil R. Evans; pre@mrc-lmb.cam.ac.uk) |
Phasing _software.classification | PHASER (2.1.4; Wed Jun 24 14:00:05 2009; Randy J. Read; cimr-phaser@lists.cam.ac.uk) |
Refinement _software.classification | REFMAC (5.5.0102; Garib N. Murshudov; garib@ysbl.york.ac.uk) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | H 3 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 81.99 81.99 33.75 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.45860 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 40.995 | 21.006 | 1.680 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.591 | 5.030 | 1.591 |
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.Rmerge_I_obs | 0.065 | 0.038 | 0.354 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
Total number of observations _reflns_shell.number_measured_all | - | 1241 | 4543 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 10239 | 358 | 1679 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 11.60 | 14.30 | 1.70 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 90.2 | 98.3 | 99.9 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.2 | 3.5 | 2.7 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4F1B |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2012-05-06 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 41.0 - 1.591 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1451 / 0.2269 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | WARNING: no starting model (for MR) given |